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	hartrees
Energy at 0K	-266.318292
Energy at 298.15K	-266.322012
Counterpoise corrected energy	-266.318188
CP Energy at 298.15K	-266.321916
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.533879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3876	3750	100.52
2	A	3713	3593	48.93
3	A	3690	3570	293.40
4	A	3076	2976	15.33
5	A	1787	1729	389.65
6	A	1641	1588	104.22
7	A	1405	1359	4.41
8	A	1312	1269	16.16
9	A	1141	1104	264.80
10	A	1065	1030	2.24
11	A	684	662	144.63
12	A	639	618	50.16
13	A	499	483	69.34
14	A	354	342	155.97
15	A	161	156	8.33
16	A	66	64	15.90
17	A	41	40	14.90
18	A	19	18	106.16

Atom	x (Å)	y (Å)	z (Å)
H1	-1.771	0.346	-0.005
O2	-2.490	-0.303	-0.013
O3	0.158	0.834	-0.001
H4	-3.301	0.203	0.078
C5	0.740	-0.219	0.006
O6	2.071	-0.353	-0.000
H7	0.253	-1.199	0.018
H8	2.465	0.534	-0.012

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9690	1.9896	1.5396	2.5738	3.9045	2.5460	4.2395
O2	0.9690		2.8820	0.9606	3.2313	4.5610	2.8855	5.0248
O3	1.9896	2.8820		3.5175	1.2037	2.2512	2.0355	2.3260
H4	1.5396	0.9606	3.5175		4.0642	5.4014	3.8211	5.7762
C5	2.5738	3.2313	1.2037	4.0642		1.3373	1.0942	1.8819
O6	3.9045	4.5610	2.2512	5.4014	1.3373		2.0053	0.9706
H7	2.5460	2.8855	2.0355	3.8211	1.0942	2.0053		2.8101
H8	4.2395	5.0248	2.3260	5.7762	1.8819	0.9706	2.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.859	H1	O3	C5	104.715
O2	H1	O3	152.130	O3	C5	O6	124.650
O3	C5	H7	124.630	C5	O6	H8	108.210
O6	C5	H7	110.720

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.272
2	O	-0.413
3	O	-0.490
4	H	0.150
5	C	0.076
6	O	-0.289
7	H	0.516
8	H	0.180

	x	y	z	Total
	1.702	0.850	0.156	1.909
CHELPG
AIM
ESP

	x	y	z
x	6.083	-0.242	-0.014
y	-0.242	4.847	-0.009
z	-0.014	-0.009	3.670

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)